[Wien] Strange Error with "x lstart"

Peter Blaha pblaha at zeus.theochem.tuwien.ac.at
Thu Sep 11 13:49:04 CEST 2003

> I do have that file and could re-create it with instgen_lapw, but that did not
> help, I still get that "STOP OPEN FAILED" - anything else I might miss?
> Neither did running structgen and saving the struct-file again change
> anything.

Please check your struct file: Is the nuclear charge correct ? Maybe you
entered zn or ZN instead of Zn, then structgen cannot determine the
nuclear charge Z

If this is ok, check case.inst. Is it ok ?

And last but not least, you neeed to read through the outputst file.
Maybe there is some warning or hint ?

> Btw, is there a reason why structgen expects rhomboedical coordinates when
> doing those cells? I thought nobody used these anymore...

This is unfortunately the convention in WIEN2k. As I said in my last mail,
it is a very stupid convention, but that's the way it is....

Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/

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